2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

C19H18F3N5O3S — CID 5310259

IUPAC2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H18F3N5O3S/c1-4-12-24-15-14(17(29)27(3)18(30)26(15)2)16(25-12)31-9-13(28)23-11-7-5-6-10(8-11)19(20,21)22/h5-8H,4,9H2,1-3H3,(H,23,28)
InChIKeyLUFVEPONUHGISR-UHFFFAOYSA-N
MW453.45 g/mol
LogP2.34
Rot. Bonds5

About 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide

2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 5310259) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID5310259
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIInChI=1S/C19H18F3N5O3S/c1-4-12-24-15-14(17(29)27(3)18(30)26(15)2)16(25-12)31-9-13(28)23-11-7-5-6-10(8-11)19(20,21)22/h5-8H,4,9H2,1-3H3,(H,23,28)
InChIKeyLUFVEPONUHGISR-UHFFFAOYSA-N
XLogP2.34
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide (CID 5310259) is 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is CCc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(=O)n(C)c(=O)n(C)c2n1.
What is the InChIKey of 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LUFVEPONUHGISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-4-12-24-15-14(17(29)27(3)18(30)26(15)2)16(25-12)31-9-13(28)23-11-7-5-6-10(8-11)19(20,21)22/h5-8H,4,9H2,1-3H3,(H,23,28).
What are the key properties of 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 453.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 5310259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).